6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H39N5O9 — CID 11505555

IUPAC6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CO)(COc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1)COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C32H39N5O9/c1-32(14-38,16-45-31-28(41)26(39)27(40)29(46-31)30(42)43)15-44-20-6-7-22-21(13-20)34-17-37(22)24-8-5-18-3-2-4-23(25(18)35-24)36-11-9-19(33)10-12-36/h2-8,13,17,19,26-29,31,38-41H,9-12,14-16,33H2,1H3,(H,42,43)
InChIKeyMDRAEHZYLZNPRL-UHFFFAOYSA-N
MW637.69 g/mol
LogP0.79
Rot. Bonds10

About 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11505555) has the molecular formula C32H39N5O9 and a molecular weight of 637.69 g/mol. Its IUPAC name is 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11505555
Molecular FormulaC32H39N5O9
Molecular Weight637.69 g/mol
Exact Mass637.27
IUPAC Name6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(CO)(COc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1)COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C32H39N5O9/c1-32(14-38,16-45-31-28(41)26(39)27(40)29(46-31)30(42)43)15-44-20-6-7-22-21(13-20)34-17-37(22)24-8-5-18-3-2-4-23(25(18)35-24)36-11-9-19(33)10-12-36/h2-8,13,17,19,26-29,31,38-41H,9-12,14-16,33H2,1H3,(H,42,43)
InChIKeyMDRAEHZYLZNPRL-UHFFFAOYSA-N
XLogP0.79
TPSA205.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[8-(4-amino-2-hydroxypiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-2-methylpropane-1,3-diol
CID 11634317
6-[8-(4-aminopiperidin-1-yl)-2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11592629
1-[2-[5-(cyclopropylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
CID 10112406
6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11541903
1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid
CID 73438364
3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide
CID 10118652
2-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]acetamide
CID 10162497
2-amino-1-[4-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperazin-1-yl]ethanone
CID 10276341
1-[2-[5-(pyridin-2-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-ol
CID 151210296
4-amino-1-[2-(benzimidazol-1-yl)quinolin-8-yl]piperidin-2-one
CID 70928974
N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen
CID 157233133
methyl 2-(5-methoxybenzimidazol-1-yl)quinoline-8-carboxylate
CID 21020314

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11505555) is 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(CO)(COc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1)COC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MDRAEHZYLZNPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O9/c1-32(14-38,16-45-31-28(41)26(39)27(40)29(46-31)30(42)43)15-44-20-6-7-22-21(13-20)34-17-37(22)24-8-5-18-3-2-4-23(25(18)35-24)36-11-9-19(33)10-12-36/h2-8,13,17,19,26-29,31,38-41H,9-12,14-16,33H2,1H3,(H,42,43).
What are the key properties of 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 637.69 g/mol, XLogP of 0.79, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11505555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).